Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022615
Preview
Coordinates | 2022615.cif |
---|---|
Structure factors | 2022615.hkl |
Original IUCr paper | HTML |
Common name | Turinabol |
---|---|
Chemical name | 4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one |
Formula | C20 H27 Cl O2 |
Calculated formula | C20 H27 Cl O2 |
SMILES | ClC1=C2[C@@]([C@@H]3[C@@H](CC2)[C@H]2[C@](CC3)([C@@](O)(CC2)C)C)(C=CC1=O)C |
Title of publication | Solid forms and β-cyclodextrin complexation of turinabol |
Authors of publication | Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 5 |
Pages of publication | 305 - 313 |
a | 10.8409 ± 0.0003 Å |
b | 10.225 ± 0.0002 Å |
c | 16.4751 ± 0.0005 Å |
α | 90° |
β | 93.759 ± 0.002° |
γ | 90° |
Cell volume | 1822.31 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0513 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1284 |
Weighted residual factors for all reflections included in the refinement | 0.1357 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
275878 (current) | 2022-06-07 | cif/ hkl/ Adding structures of 2022614, 2022615, 2022616, 2022617 via cif-deposit CGI script. |
2022615.cif 2022615.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.